CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08221 (7791)

Formula C₂₄H₁₈F₃N₅O

MW 449.44

InChIKey NESXBRNDMQUVNG-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 6.0077

PSA 79.8

MR 118.989

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.93703

PM7_Total_Energy_ev -5813.79047

PM7_Electronic_Energy_ev -45031.38527

PM7_Dipole_Debye 3.17248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 440.12

PM7_COSMO_Volue_cubic_ang 502.71

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 3.083438054323725

OPENEYE_Name ~{N}-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridyl)amino]phenyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(c(c2)Nc3c(cccn3)c4ccncn4)C

Canonical_SMILES O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C

InChI 1/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)/f/h31-32H

InChI_3D 1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)

AuxInfo 1/1/N:23,1,2,4,5,3,6,7,8,11,12,9,10,13,17,15,16,18,14,20,19,21,22,24,31,32,33,25,26,27,29,28,30/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;;;s2;d8;;s3;s4d9;d5s9;s6;s7d10;s10d17;s8s14;d14;s15;s17;s16;s12d13;d11s21;s13d20;s19s21;s18s22;d22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s28;s29;/rC:-3.4559,5.0321,0;-.8675,.4975,0;;-2.5899,4.5321,0;-3.453,6.0373,0;2.6099,4.5105,0;1.7439,5.0105,0;1.7286,-1.0037,0;-1.718,6.0322,0;.8719,3.5104,0;-.8675,1.5027,0;2.5983,-1.5076,0;3.4679,-.0064,0;.8675,.4975,0;-1.7209,5.027,0;-2.584,6.5425,0;2.6069,3.5053,0;.8749,4.5156,0;1.7379,3.0001,0;1.7328,-.0038,0;.8675,1.5027,0;-.8571,4.5232,0;3.473,3.0053,0;-2.581,7.5425,0;3.4722,-1.0114,0;0,2.0104,0;2.5982,.4974,0;1.735,2.0001,0;.0111,5.0194,0;-.8615,3.5232,0;-3.581,7.5454,0;-1.581,7.5395,0;-2.5781,8.5425,0;-3.8893,4.7828,0;-1.3001,.2469,0;0,-.5,0;-2.5914,4.0321,0;-3.886,6.2873,0;3.0433,4.7598,0;1.7454,5.5105,0;1.2949,-1.2525,0;-1.2835,6.2797,0;.4375,3.263,0;-1.3012,1.7514,0;2.5961,-2.0075,0;3.9005,.2442,0;3.723,3.4383,0;3.223,2.5723,0;3.906,2.7553,0;2.1673,1.7489,0;.0133,5.5194,0;

Duplicates DB08221

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08221.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08221.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08221.sdf

Formula	C₂₄H₁₈F₃N₅O
MW	449.44
InChIKey	NESXBRNDMQUVNG-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	6.0077
PSA	79.8
MR	118.989
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.93703
PM7_Total_Energy_ev	-5813.79047
PM7_Electronic_Energy_ev	-45031.38527
PM7_Dipole_Debye	3.17248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	440.12
PM7_COSMO_Volue_cubic_ang	502.71
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	3.083438054323725
OPENEYE_Name	~{N}-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridyl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(c(c2)Nc3c(cccn3)c4ccncn4)C
Canonical_SMILES	O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C
InChI	1/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)/f/h31-32H
InChI_3D	1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
AuxInfo	1/1/N:23,1,2,4,5,3,6,7,8,11,12,9,10,13,17,15,16,18,14,20,19,21,22,24,31,32,33,25,26,27,29,28,30/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;;;s2;d8;;s3;s4d9;d5s9;s6;s7d10;s10d17;s8s14;d14;s15;s17;s16;s12d13;d11s21;s13d20;s19s21;s18s22;d22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s28;s29;/rC:-3.4559,5.0321,0;-.8675,.4975,0;;-2.5899,4.5321,0;-3.453,6.0373,0;2.6099,4.5105,0;1.7439,5.0105,0;1.7286,-1.0037,0;-1.718,6.0322,0;.8719,3.5104,0;-.8675,1.5027,0;2.5983,-1.5076,0;3.4679,-.0064,0;.8675,.4975,0;-1.7209,5.027,0;-2.584,6.5425,0;2.6069,3.5053,0;.8749,4.5156,0;1.7379,3.0001,0;1.7328,-.0038,0;.8675,1.5027,0;-.8571,4.5232,0;3.473,3.0053,0;-2.581,7.5425,0;3.4722,-1.0114,0;0,2.0104,0;2.5982,.4974,0;1.735,2.0001,0;.0111,5.0194,0;-.8615,3.5232,0;-3.581,7.5454,0;-1.581,7.5395,0;-2.5781,8.5425,0;-3.8893,4.7828,0;-1.3001,.2469,0;0,-.5,0;-2.5914,4.0321,0;-3.886,6.2873,0;3.0433,4.7598,0;1.7454,5.5105,0;1.2949,-1.2525,0;-1.2835,6.2797,0;.4375,3.263,0;-1.3012,1.7514,0;2.5961,-2.0075,0;3.9005,.2442,0;3.723,3.4383,0;3.223,2.5723,0;3.906,2.7553,0;2.1673,1.7489,0;.0133,5.5194,0;
Duplicates	DB08221
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08221.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08221.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08221.sdf